ethane;3-methylpenta-1,4-diene

C8H16 — CID 144868161

IUPACethane;3-methylpenta-1,4-diene
SMILESC=CC(C)C=C.CC
InChIInChI=1S/C6H10.C2H6/c1-4-6(3)5-2;1-2/h4-6H,1-2H2,3H3;1-2H3
InChIKeyOHLPKRMVOBJIIF-UHFFFAOYSA-N
MW112.22 g/mol
LogP3.02
Rot. Bonds2

About ethane;3-methylpenta-1,4-diene

ethane;3-methylpenta-1,4-diene (PubChem CID 144868161) has the molecular formula C8H16 and a molecular weight of 112.22 g/mol. Its IUPAC name is ethane;3-methylpenta-1,4-diene.

Molecular Properties

Compound Nameethane;3-methylpenta-1,4-diene
PubChem CID144868161
Molecular FormulaC8H16
Molecular Weight112.22 g/mol
Exact Mass112.13
IUPAC Nameethane;3-methylpenta-1,4-diene
SMILESC=CC(C)C=C.CC
InChIInChI=1S/C6H10.C2H6/c1-4-6(3)5-2;1-2/h4-6H,1-2H2,3H3;1-2H3
InChIKeyOHLPKRMVOBJIIF-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.22
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methylpenta-1,4-diene?
The IUPAC name of ethane;3-methylpenta-1,4-diene (CID 144868161) is ethane;3-methylpenta-1,4-diene.
What is the SMILES notation for ethane;3-methylpenta-1,4-diene?
The canonical SMILES for ethane;3-methylpenta-1,4-diene is C=CC(C)C=C.CC.
What is the InChIKey of ethane;3-methylpenta-1,4-diene?
The InChIKey is OHLPKRMVOBJIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.C2H6/c1-4-6(3)5-2;1-2/h4-6H,1-2H2,3H3;1-2H3.
What are the key properties of ethane;3-methylpenta-1,4-diene?
ethane;3-methylpenta-1,4-diene has a molecular weight of 112.22 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylpenta-1,4-diene is sourced from PubChem (CID 144868161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).